4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide

C14H25N3O — CID 102628781

IUPAC4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCCC#N)C1(C)C
InChIInChI=1S/C14H25N3O/c1-10-12(16)7-6-11(14(10,2)3)13(18)17-9-5-4-8-15/h10-12H,4-7,9,16H2,1-3H3,(H,17,18)
InChIKeyPNYRHLSAMIIHFE-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.81
Rot. Bonds4

About 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102628781) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102628781
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCCC#N)C1(C)C
InChIInChI=1S/C14H25N3O/c1-10-12(16)7-6-11(14(10,2)3)13(18)17-9-5-4-8-15/h10-12H,4-7,9,16H2,1-3H3,(H,17,18)
InChIKeyPNYRHLSAMIIHFE-UHFFFAOYSA-N
XLogP1.81
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628656
4-amino-2,2,3-trimethyl-N-pentylcyclohexane-1-carboxamide
CID 102628205
4-amino-N-(5-amino-5-oxopentyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 106236108
4-amino-N-[4-(dimethylamino)butyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628742
4-amino-N-[2-(dimethylamino)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628173
4-amino-2,2,3-trimethyl-N-(3-methylsulfanylbutyl)cyclohexane-1-carboxamide
CID 102629260
4-amino-N-(2-cyclohexylethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628489
N-(4-cyanobutyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103837485
2-[2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]ethoxy]acetic acid
CID 102629028
4-amino-N-(2-hydroxy-2-methylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628945
4-amino-N-methoxy-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628940
3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 102628994

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102628781) is 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)NCCCC#N)C1(C)C.
What is the InChIKey of 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is PNYRHLSAMIIHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10-12(16)7-6-11(14(10,2)3)13(18)17-9-5-4-8-15/h10-12H,4-7,9,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 251.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102628781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).